Heggen, B.; Lan, Z.; Thiel, W.: Nonadiabatic Decay Dynamics of 9H-Guanine in Aqueous Solution. Physical Chemistry Chemical Physics 14 (22), S. 8137 - 8146 (2012)

Homem, M. G. P.; López-Castillo, A.; Barbatti, M. C.; Rosa, L. F. S.; Iza, P.; Cavasso-Filho, R. L.; Farenzena, L. S.; Lee, M. T.; Iga, I.: Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range. The Journal of Chemical Physics 137 (18), 184305. (2012)

Izsák, R.; Hansen, A.; Neese, F.: The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term. Molecular Physics 110 (19-20), S. 2413 - 2417 (2012)

Klussmann, M.: Chemical Models for the Origin of Biological Homochirality. Genesis - In The Beginning: Precursors of Life, Chemical Models and Early Biological Evolution. Cellular Origin, Life in Extreme Habitats and Astrobiology series 22, S. 491 - 507 (2012)

Kröner, D.; Götze, J. P.: Modeling of a violaxanthin-chlorophyll b chromophore pair in its LHCII environment using CAM-B3LYP. Journal of Photochemistry and Photobiology B: Biology 109, S. 12 - 19 (2012)

Kungwan, N.; Plasser, F.; Aquino, A. J. A.; Barbatti, M. C.; Wolschann, P.; Lischka, H.: The effect of Hydrogen Bonding on the Excited-State Proton Transfer in 2,(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 (25), S. 9016 - 9025 (2012)

Lan, Z.; Nonell, S.; Barbatti, M. C.: Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene. The Journal of Physical Chemistry A 116 (13), S. 336 - 3376 (2012)

Leutzsch, M.; Findeisen, M.; Berger, S.: Aligned deuterochloroform in cross-linked polystyrene as a new sample for adjusting the magic angle in HR-MAS. Magnetic Resonance in Chemistry 50 (1), S. 5 - 6 (2012)

Liao, R.-Z.; Thiel, W.: Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-dependent Acetylene Hydratase. Journal of Chemical Theory and Computation 8 (10), S. 3793 - 3803 (2012)

Marlow, F.; Sharifi, P.; Eckerlebe, H.: SANS analysis of opal structures made by the capillary deposition method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 (19), S. 10324 - 10331 (2012)

Nordin, M.; Liao, R.-Z.; Ahlford, K.; Adolfsson, H.; Himo, F.: Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 4 (8), S. 1095 - 1104 (2012)

Palkovits, R.; Ruppert, A.; Weinberg, K.: Hydrogenolysis Goes Bio: From Carbohydrates and Sugar Alcohols to Platform Chemicals. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 5 (11), S. 2564 - 2601 (2012)

Palkovits, R.; Tajvidi, K.; Pupovac, K.; Kükrek, M.: Copper-Based Catalysts for Efficient Valorization of Cellulose. CHEMSUSCHEM 5 (11), S. 2139 - 2142 (2012)

Plasser, F.; Barbatti, M. C.; Aquino, A. J. A.; Lischka, H.: Electronically excited states and photodynamics: a continuing challenge. Theoretical Chemistry Accounts 131 (1), 1073, S. 1073 (2012)

Plasser, F.; Granucci, G.; Pittner, J.; Barbatti, M.; Persico, M.; Lischka, H.: Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. The Journal of Chemical Physics 137 (22), 22A514 (2012)

Qiao, Y.; Li, H.; Hua, L.; Orzechowski, L.; Yan, K.; Feng, B.; Pan, Z.; Theyssen, N.; Leitner, W.; Hou, Z.: Peroxometalates Immobilized on Magnetically Recoverable Catalysts for Epoxidation. ChemPlusChem 77 (12), S. 1128 - 1138 (2012)

Rinaldi, R.; Wang, X.: Solvent Effects on the Hydrogenolysis of Diphenyl Ether with Raney Nickel and their Implications for the Conversion of Lignin. CHEMSUSCHEM 5 (8), S. 1455 - 1466 (2012)

Sánchez-García, E.; Jansen, G.: Competition between H···π and H···O Interactions in Furan Heterodimers. The Journal of Physical Chemistry A 116 (23), S. 5689 - 5697 (2012)

Sander, W.; Roy, S.; Polyak, I.; Ramirez-Anguita, J. M.; Sánchez-García, E.: The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study. Journal of the American Chemical Society 134 (19), S. 8222 - 8230 (2012)

Schönborn, J. B.; Koslowski, A.; Thiel, W.; Hartke, B.: Photochemical Dynamics of E-iPr-Furylfulgide. Physical Chemistry Chemical Physics 14 (35), S. 12193 - 12201 (2012)